1,3-dimethyl-4-nitropyrazole-5-carboxylic acid

C6H7N3O4 — CID 1229771

IUPAC1,3-dimethyl-4-nitropyrazole-5-carboxylic acid
SMILESCc1nn(C)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-3-4(9(12)13)5(6(10)11)8(2)7-3/h1-2H3,(H,10,11)
InChIKeyMCTUAJONAXPWLC-UHFFFAOYSA-N
MW185.14 g/mol
LogP0.33
Rot. Bonds2

About 1,3-dimethyl-4-nitropyrazole-5-carboxylic acid

1,3-dimethyl-4-nitropyrazole-5-carboxylic acid (PubChem CID 1229771) has the molecular formula C6H7N3O4 and a molecular weight of 185.14 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitropyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethyl-4-nitropyrazole-5-carboxylic acid
PubChem CID1229771
Molecular FormulaC6H7N3O4
Molecular Weight185.14 g/mol
Exact Mass185.04
IUPAC Name1,3-dimethyl-4-nitropyrazole-5-carboxylic acid
SMILESCc1nn(C)c(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C6H7N3O4/c1-3-4(9(12)13)5(6(10)11)8(2)7-3/h1-2H3,(H,10,11)
InChIKeyMCTUAJONAXPWLC-UHFFFAOYSA-N
XLogP0.33
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.14
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitropyrazole-5-carboxylic acid?
The IUPAC name of 1,3-dimethyl-4-nitropyrazole-5-carboxylic acid (CID 1229771) is 1,3-dimethyl-4-nitropyrazole-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethyl-4-nitropyrazole-5-carboxylic acid?
The canonical SMILES for 1,3-dimethyl-4-nitropyrazole-5-carboxylic acid is Cc1nn(C)c(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitropyrazole-5-carboxylic acid?
The InChIKey is MCTUAJONAXPWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3O4/c1-3-4(9(12)13)5(6(10)11)8(2)7-3/h1-2H3,(H,10,11).
What are the key properties of 1,3-dimethyl-4-nitropyrazole-5-carboxylic acid?
1,3-dimethyl-4-nitropyrazole-5-carboxylic acid has a molecular weight of 185.14 g/mol, XLogP of 0.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitropyrazole-5-carboxylic acid is sourced from PubChem (CID 1229771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).